1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-fluorophenoxy)piperidine

• ChemBase ID: 722509
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c12c(C(=O)N3CCC(CC3)Oc3ccc(F)cc3)cnn1c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H21FN4O2/c1-13-11-14(2)25-19(23-13)18(12-22-25)20(26)24-9-7-17(8-10-24)27-16-5-3-15(21)4-6-16/h3-6,11-12,17H,7-10H2,1-2H3
• InChIKey: ZJCPDODXQCSUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-fluorophenoxy)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-fluorophenoxy)piperidine
• Synonyms: 3-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.076805
• LogD (pH = 7.4): 2.0768096
• Log P: 2.0768096
• Molar Refractivity: 110.5872 cm^3
• Polarizability: 37.207966 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.74
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3